[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H26N2O6 — CID 8946700

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O6/c1-13(22)14-7-9-15(10-8-14)21-16(23)12-26-17(24)6-5-11-20-18(25)27-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,23)
InChIKeyKFZFRAQZZBBXJZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.68
Rot. Bonds8

About [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8946700) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8946700
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O6/c1-13(22)14-7-9-15(10-8-14)21-16(23)12-26-17(24)6-5-11-20-18(25)27-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,23)
InChIKeyKFZFRAQZZBBXJZ-UHFFFAOYSA-N
XLogP2.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735218
[2-(4-ethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734160
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
[2-(3-ethylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946868
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947128
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946515
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506747
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8946700) is [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)c1ccc(NC(=O)COC(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KFZFRAQZZBBXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-13(22)14-7-9-15(10-8-14)21-16(23)12-26-17(24)6-5-11-20-18(25)27-19(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,23).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 378.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8946700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).